N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

C24H21F6N5O5S — CID 117074215

About N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 117074215) has the molecular formula C24H21F6N5O5S and a molecular weight of 605.52 g/mol. Its IUPAC name is N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117074215
• Molecular Formula: C24H21F6N5O5S
• Molecular Weight: 605.52 g/mol
• Exact Mass: 605.12
• IUPAC Name: N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CNS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H20F3N5O3S.C2HF3O2/c1-26-34(32,33)19-5-3-2-4-17(19)29-18-11-20(27-12-15(18)22(23,24)25)28-14-7-8-16-13(10-14)6-9-21(31)30-16;3-2(4,5)1(6)7/h2-5,7-8,10-12,26H,6,9H2,1H3,(H,30,31)(H2,27,28,29);(H,6,7)
• InChIKey: NFIMZGNENUGORI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 149.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 117074215) is N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is NFIMZGNENUGORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S.C2HF3O2/c1-26-34(32,33)19-5-3-2-4-17(19)29-18-11-20(27-12-15(18)22(23,24)25)28-14-7-8-16-13(10-14)6-9-21(31)30-16;3-2(4,5)1(6)7/h2-5,7-8,10-12,26H,6,9H2,1H3,(H,30,31)(H2,27,28,29);(H,6,7).

What are the key properties of N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 605.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).